Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …

The Many Roles of Computation in Drug Discovery | Science news careers commentary
Journals Science Science brought to you byGoogle Indexer Log in science science …

Docking is a computational technique that samples conformations of small molecules in
protein binding sites; scoring functions are used to assess which of these conformations best …

A rational approach is needed to maximize the chances of finding new drugs, and to exploit
the opportunities of potential new drug targets emerging from genomic and proteomic …

As the structures of more and more proteins and nucleic acids become available, molecular
docking is increasingly considered for lead discovery. Recent studies consider the hit-rate …

Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …

An assessment of nine scoring functions commonly applied in docking using a set of 189
protein− ligand complexes is presented. The scoring functions include the CHARMm …